Organic chemistry is a fundamental component to the advancement of technology and is central to the economic growth of many important industries such as plastics, fuel, pharmaceuticals, dyestuffs, and agrichemicals industries. A necessary component for the continued progress of chemistry is the evolution of the instruments and techniques for the synthesis, purification, characterization, and evaluation of organic compounds. Thus far, the improvements in instrumentation have revolutionalized organic chemistry, making it possible for chemists to refine the study of the delicate and complex structure of molecules and chemical reactions. These improvements have paved the way for the synthesis and development of a variety of compounds and molecules.
Since instrumentation plays a significant role in advancement of organic chemistry, many research and development facilities are equipped with the state-of-the-art equipment designed to allow the chemists to efficiently and accurately meet their project goals. Instruments such as mass spectrometers, nuclear magnetic resonance; gas and liquid chromatography; and infrared, ultraviolet, and visible spectroscopy are common types of sophisticated equipment found in these state-of-the-art laboratories.
Among these instruments, mass spectrometers provide a particularly useful tool for chemists because they are used to determine molecular weight, identify chemical structures, and accurately determine the composition of mixtures. As such, mass spectrometry (MS) is becoming increasingly important in biological research. For example, environmental scientists use mass spectrometers to identify organic chemicals in landfills, water supplies, and air samples. In the agrochemical industry, chemists quantitatively test samples for trace amounts of compounds to support water, soil, crop and animal studies.
Mass spectrometers generally have three basic components: an ionization source, a mass analyzer, and a detector system. When a sample molecule, or analyte, is first introduced into the mass spectrometer, it is received by the ionization source and bombarded with a beam of energetic electrons. Consequently, the analyte is broken apart into many ionized fragments. The mass analyzer component then sorts these ionized fragments by the ratio of their mass to electrical charge (m/z). A signal is then obtained and recorded by the detector system for each value of m/z that is represented, where the intensity of each signal reflects the relative abundance of the ion producing the signal. From this pattern of signals, the chemical structure of the analyte can be determined.
Mass spectrometers are oftentimes used in tandem with high performance liquid chromatography (HPLC) or gas chromatography instruments to determine the qualitative and quantitative properties of unknown substances. In other words, the chromatography instrument and the mass spectrometer are in fluid communication with one another. Accordingly, the sample is introduced into the chromatography instrument where it is separated into it components or analytes. Thereafter, the analytes are carried in-line to the mass spectrometer for analysis.
The spectral data generated from coupling high performance liquid chromatography and mass spectrometry yields various physical and chemical properties of the analyte tested, including the identification of an unknown analyte, its structure, and the amount present in the sample. As such, the combination of these instruments serves as a powerful analytical tool for analyzing complex samples. The agricultural industry and the pharmaceutical industry, in particular, have developed a reliance on this method, not only because of the type of data generated for the complex mixtures commonly tested, but also because these instruments are capable of providing the high sensitivity necessary to acquire accurate data at relatively quick analysis times.
As described, MS is an important technique and plays an instrumental role in the support and advancement of many industries, including the petroleum industry, pharmaceutical industry, and agrochemical industry. The demand for high-throughput analysis of compounds has spurred the introduction of new instrumentation and data management tools equipped to capture and archive analytical data and integrate the data into selected chemical and biological databases. Although the data generated with this technique is sound, there are various problems and challenges in keeping pace with this demand while maintaining accuracy and precision. For example, in a complex mixture, multiple analytical signals can overlap, masking a less intense analyte in the spectral data generated. In addition, it is difficult and time consuming to analyze large sets of data as numerous analyses need to be performed quickly with high precision and accuracy. The present invention is directed to an apparatus and method for meeting these needs.